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This additional functionality could be implemented in gnina.py and follow the GNINA command line as closely as possible. In addition to .types files, it would be good to use molgrid.openbabel to provide the --receptor and --ligand options.
The text was updated successfully, but these errors were encountered:
Weights of the pre-trained GNINA models were provided in #34 by @drewnutt , getting a steps closer towards #33 .
The following needs to be implemented in order to have the weights readily available:
default2017
Load pre-trained GNINA default2017 and default2018 models #36default2018
Load pre-trained GNINA default2017 and default2018 models #36dense
Add support for dense models and GNINA default model #44default
model Add support for dense models and GNINA default model #44gninatorch
Rename package as gninatorch #37This additional functionality could be implemented in
gnina.py
and follow the GNINA command line as closely as possible. In addition to.types
files, it would be good to usemolgrid.openbabel
to provide the--receptor
and--ligand
options.The text was updated successfully, but these errors were encountered: